Atorva statin calcium EP Impurity J

C66H66CaF2N4O8 — CID 172641355

IUPAC—
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C/C=C/C(=O)O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C/C=C/C(=O)O.[Ca]
InChIInChI=1S/2C33H33FN2O4.Ca/c2*1-22(2)31-30(33(40)35-26-12-7-4-8-13-26)29(23-10-5-3-6-11-23)32(24-16-18-25(34)19-17-24)36(31)21-20-27(37)14-9-15-28(38)39;/h2*3-13,15-19,22,27,37H,14,20-21H2,1-2H3,(H,35,40)(H,38,39);/b2*15-9+;/t2*27-;/m00./s1
InChIKeyRNCWCVGZZKWNAN-RRFWMCJYSA-N
MW1121.35 g/mol
LogP13.86
Rot. Bonds22

About Atorva statin calcium EP Impurity J

Atorva statin calcium EP Impurity J (PubChem CID 172641355) has the molecular formula C66H66CaF2N4O8 and a molecular weight of 1121.35 g/mol.

Molecular Properties

Compound NameAtorva statin calcium EP Impurity J
PubChem CID172641355
Molecular FormulaC66H66CaF2N4O8
Molecular Weight1121.35 g/mol
Exact Mass1120.45
IUPAC Name—
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C/C=C/C(=O)O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C/C=C/C(=O)O.[Ca]
InChIInChI=1S/2C33H33FN2O4.Ca/c2*1-22(2)31-30(33(40)35-26-12-7-4-8-13-26)29(23-10-5-3-6-11-23)32(24-16-18-25(34)19-17-24)36(31)21-20-27(37)14-9-15-28(38)39;/h2*3-13,15-19,22,27,37H,14,20-21H2,1-2H3,(H,35,40)(H,38,39);/b2*15-9+;/t2*27-;/m00./s1
InChIKeyRNCWCVGZZKWNAN-RRFWMCJYSA-N
XLogP13.86
TPSA183.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.35
LogP ≤ 513.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (Z,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-2-enoate
CID 151067737
5-(4-fluorophenyl)-1-[(3S)-3-hydroxyhex-5-enyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 58708289
1-[(3R,4R)-4-fluoro-3-hydroxy-5-oxopentyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 102533789
5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide
CID 142058881
(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 21029434
(5R)-7-[3-(4-fluorophenyl)-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid
CID 102459035
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;trihydrate
CID 66713564
calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;propan-2-ol
CID 23654481
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxy-2-oxoheptanoic acid
CID 87481680
chloro (3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 155295866
calcium bis((3R,5R)-7-[3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-yl(2,3-13C2)pyrrol-1-yl]-3,5-dihydroxyheptanoate)
CID 10582141
5-(4-fluorophenyl)-1-(5-hydroxy-3-methyl-7-oxooctyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 77313576

Frequently Asked Questions

What is the IUPAC name of Atorva statin calcium EP Impurity J?
The IUPAC name of Atorva statin calcium EP Impurity J (CID 172641355) is not available.
What is the SMILES notation for Atorva statin calcium EP Impurity J?
The canonical SMILES for Atorva statin calcium EP Impurity J is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C/C=C/C(=O)O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C/C=C/C(=O)O.[Ca].
What is the InChIKey of Atorva statin calcium EP Impurity J?
The InChIKey is RNCWCVGZZKWNAN-RRFWMCJYSA-N. The full InChI is InChI=1S/2C33H33FN2O4.Ca/c2*1-22(2)31-30(33(40)35-26-12-7-4-8-13-26)29(23-10-5-3-6-11-23)32(24-16-18-25(34)19-17-24)36(31)21-20-27(37)14-9-15-28(38)39;/h2*3-13,15-19,22,27,37H,14,20-21H2,1-2H3,(H,35,40)(H,38,39);/b2*15-9+;/t2*27-;/m00./s1.
What are the key properties of Atorva statin calcium EP Impurity J?
Atorva statin calcium EP Impurity J has a molecular weight of 1121.35 g/mol, XLogP of 13.86, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Atorva statin calcium EP Impurity J is sourced from PubChem (CID 172641355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).